Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3

The orbital, lattice, and spin ordering phenomena in KCuF3 are investigated by means of LDA+U calculations, based on ab-initio pseudopotentials.We examine the Cu-3d orbital ordering and the associated Jahn-Teller distortion in several different spin-ordered structures of KCuF3. The ground state is correctly predicted to be an A-type antiferromagnetic structure, and the calculated Jahn-Teller distortion agrees also well with experiment. Concerning the orbital ordering, we find that even for a highly ionic compound such as KCuF3, the orbital-order parameter is significantly reduced with respect to its nominal value due to Cu(3d)--F(2p) hybridization. We also calculate the Cu K-edge resonant x-ray scattering spectra for Bragg reflections associated with orbital order. Consistent with previous studies, we find that the resonant signal is dominated by the structural anisotropy in the distribution of the F neighbors of the resonant Cu atom, and that the Cu-3d orbital ordering has only a minor influence on the spectra. Our LDA+U results, however, also indicate that a change in the magnetic structure has a small influence on the Jahn-Teller distortion, and hence on the resonant spectrum, in the conventional (room-temperature) crystallographic structure of KCuF3. This may indicate that the large change observed experimentally in the resonant signal near the N\'eel temperature is related to a low-temperature structural transformation in KCuF3.Comment: 11 pages, 9 figure

Magnetic properties of La(0.67)Sr(0.33)MnO3/BiFeO3(001) heterojunctions: chemically abrupt versus atomic intermixed interface

Using first-principles density-functional calculations, we address the magnetic properties of the ferromagnet/antiferromagnet La(0.67)Sr(0.33)MnO3/BiFeO3(001) heterojunctions, and investigate possible driving mechanisms for a ferromagnetic (FM) interfacial ordering of the Fe spins recently observed experimentally. We find that the chemically abrupt defect-free La(0.67)Sr(0.33)MnO3/BiFeO3(001) heterojunction displays, as ground state, an ordering with compensated Fe spins. Cation Fe/Mn intermixing at the interface tends to favour, instead, a FM interfacial order of the Fe spins, coupled antiferromagnetically to the bulk La(0.67)Sr(0.33)MnO3 spins, as observed experimentally. Such trends are understood based on a model description of the energetics of the exchange interactions.Comment: 6 pages, 6 figure

Mn L2,3_{2,3} edge resonant x-ray scattering in manganites: Influence of the magnetic state

We present an analysis of the dependence of the resonant orbital order and magnetic scattering spectra on the spin configuration. We consider an arbitrary spin direction with respect to the local crystal field axis, thus lowering significantly the local symmetry. To evaluate the atomic scattering in this case, we generalized the Hannon-Trammel formula and implemented it inside the framework of atomic multiplet calculations in a crystal field. For an illustration, we calculate the magnetic and orbital scattering in the CE phase of \lsmo in the cases when the spins are aligned with the crystal lattice vector ${\vec a}$ (or equivalently ${\vec b}$) and when they are rotated in the $ab$-plane by 45$^{\circ}$ with respect to this axis. Magnetic spectra differ for the two cases. For the orbital scattering, we show that for the former configuration there is a non negligible $\sigma \to \sigma'$ ($\pi \to \pi'$) scattering component, which vanishes in the 45$^\circ$ case, while the $\sigma \to \pi'$ ($\pi \to \sigma'$) components are similar in the two cases. From the consideration of two 90$^\circ$ spin canted structures, we conclude there is a significant dependence of the orbital scattering spectra on the spin arrangement. Recent experiments detected a sudden decrease of the orbital scattering intensity upon increasing the temperature above the N\' eel temperature in \lsmo. We discuss this behavior considering the effect of different types of misorientations of the spins on the orbital scattering spectrum.Comment: 8 figures. In the revised version, we added a note, a reference, and a few minor changes in Figure 1 and the text. Accepted in Physical Review

Virgo cluster early-type dwarf galaxies with the Sloan Digital Sky Survey. IV. The color-magnitude relation

We present an analysis of the optical colors of 413 Virgo cluster early-type dwarf galaxies (dEs), based on Sloan Digital Sky Survey imaging data. Our study comprises (1) a comparison of the color-magnitude relation (CMR) of the different dE subclasses that we identified in Paper III of this series, (2) a comparison of the shape of the CMR in low and high-density regions, (3) an analysis of the scatter of the CMR, and (4) an interpretation of the observed colors with ages and metallicities from population synthesis models. We find that the CMRs of nucleated (dE(N)) and non-nucleated dEs (dE(nN)) are significantly different from each other, with similar colors at fainter magnitudes (r > 17 mag), but increasingly redder colors of the dE(N)s at brighter magnitudes. We interpret this with older ages and/or higher metallicities of the brighter dE(N)s. The dEs with disk features have similar colors as the dE(N)s and seem to be only slightly younger and/or less metal-rich on average. Furthermore, we find a small but significant dependence of the CMR on local projected galaxy number density, consistently seen in all of u-r, g-r, and g-i, and weakly i-z. We deduce that a significant intrinsic color scatter of the CMR is present, even when allowing for a distance spread of our galaxies. No increase of the CMR scatter at fainter magnitudes is observed down to r = 17 mag (Mr = -14 mag). The color residuals, i.e., the offsets of the data points from the linear fit to the CMR, are clearly correlated with each other in all colors for the dE(N)s and for the full dE sample. We conclude that there must be at least two different formation channels for early-type dwarfs in order to explain the heterogeneity of this class of galaxy. (Abridged)Comment: 17 pages + 12 figures. Accepted for publication in A

Temperature dependence of surface stress across an order-disorder transition: p(1x2)O/W(110)

Strain relaxations of a p(1x2) ordered oxygen layer on W(110) are measured as a function of temperature across the disordering transition using low-energy electron diffraction. The measured strains approach values of 0.027 in the [1-10] and -0.053 in the [001] direction. On the basis of the measured strain relaxations, we give quantitative information on temperature-dependent surface stress using the results of ab initio calculations. From the surface formation energy for different strains, determined by first-principles calculations, we estimate that surface stress changes from -1.1 for the ordered phase to -0.2N/m for the disordered one along [1-10], and from 5.1 to 3.4 N/m along [001]. Moreover, our observation that the strains scale inversely with domain size confirms that the strain relaxation takes place at the domain boundaries.Comment: 8 pages, 5 figure

Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.Comment: 4 pages, 3 figure

On the unification of dwarf and giant elliptical galaxies

The near orthogonal distributions of dwarf elliptical (dE) and giant elliptical (E) galaxies in the mu_e-Mag and mu_e-log(R_e) diagrams have been interpreted as evidence for two distinct galaxy formation processes. However, continuous, linear relationships across the alleged dE/E boundary at M_B = -18 mag - such as those between central surface brightness (mu_0) and (i) galaxy magnitude and (ii) light-profile shape (n) - suggest a similar, governing formation mechanism. Here we explain how these latter two linear trends necessitate a different behavior for dE and E galaxies, exactly as observed, in diagrams involving mu_e (and also _e). A natural consequence is that the distribution of dEs and Es in Fundamental Plane type analyses that use the associated intensity I_e, or _e, are expected to appear different. Together with other linear trends across the alleged dE/E boundary, such as those between luminosity and color, metallicity, and velocity dispersion, it appears that the dEs form a continuous extension to the E galaxies. The presence of partially depleted cores in luminous (M_B < -20.5 mag) Es does however signify the action of a different physical process at the centers (< ~300 pc) of these galaxies.Comment: 5 pages from the proceedings of the 2004 conference "Penetrating bars through masks of cosmic dust: the Hubble tuning fork strikes a new note". Edited by D. L. Block, I. Puerari, K. C. Freeman, R. Groess, and E. K. Bloc